Mrv1909 11182222502D          

 34 37  0  0  0  0            999 V2000
   -4.8946    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    8.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -2.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17140

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC(=O)N1CCC(CC1)C1=CC=C(NC(=O)C2=NC(=CN2)C#N)C(=C1)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)

> <INCHI_KEY>
GUBJNPWVIUFSTR-UHFFFAOYSA-N

> <FORMULA>
C26H32N6O2

> <MOLECULAR_WEIGHT>
460.582

> <EXACT_MASS>
460.258674294

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5879963959999184

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90025682994696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}phenyl]-1H-imidazole-2-carboxamide

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.2731457084227937

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.129756664811733

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.166810510712055

> <JCHEM_PKA_STRONGEST_BASIC>
7.771025285348631

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
134.8306

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine i-131

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17140

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-28312141

> <SYNONYMS>
1h-imidazole-2-carboxamide, 5-cyano-n-(2-(1-cyclohexen-1-yl)-4-(1-(2-(dimethylamino)acetyl)-4-piperidinyl)phenyl)-; 4-cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide

> <SALTS>
JNJ-28312141 hydrochloride

$$$$